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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at ROHF/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.060 -0.400
GaP Gallium monophosphide rPGa 2.110 2.314 0.204
GaP Gallium monophosphide rPGa 2.110 2.314 0.204
GaP Gallium monophosphide rPGa 2.110 2.314 0.204
GaP Gallium monophosphide rPGa 2.110 2.314 0.204
BeCl beryllium monochloride rBeCl 1.797 1.659 -0.138
CH3CH2O Ethoxy radical rCC 1.521 1.385 -0.136
GaP Gallium monophosphide rPGa 2.450 2.314 -0.136
GaP Gallium monophosphide rPGa 2.450 2.314 -0.136
GaP Gallium monophosphide rPGa 2.450 2.314 -0.136
GaP Gallium monophosphide rPGa 2.450 2.314 -0.136
AlP Aluminum monophosphide rAlP 2.400 2.280 -0.120
AlP Aluminum monophosphide rAlP 2.400 2.280 -0.120
AlP Aluminum monophosphide rAlP 2.400 2.280 -0.120
AlO Aluminum monoxide rAlO 1.618 1.738 0.120
AlO Aluminum monoxide rAlO 1.618 1.738 0.120
SiP Silicon monophosphide rSiP 2.078 1.976 -0.102
BrO Bromine monoxide rOBr 1.718 1.795 0.077
B2 Boron diatomic rBB 1.590 1.515 -0.075
TiH Titanium monohydride rHTi 1.785 1.859 0.075
GaP Gallium monophosphide rPGa 2.240 2.314 0.074
GaP Gallium monophosphide rPGa 2.240 2.314 0.074
GaP Gallium monophosphide rPGa 2.240 2.314 0.074
GaP Gallium monophosphide rPGa 2.240 2.314 0.074
AlN Aluminum nitride rNAl 1.786 1.853 0.066
AlN Aluminum nitride rNAl 1.786 1.853 0.066
NCl nitrogen monochloride rNCl 1.611 1.677 0.066
TiCl Titanium Monochloride rClTi 2.265 2.329 0.065
CO Carbon monoxide rCO 1.128 1.192 0.064
GaP Gallium monophosphide rPGa 2.250 2.314 0.064
GaP Gallium monophosphide rPGa 2.250 2.314 0.064
GaP Gallium monophosphide rPGa 2.250 2.314 0.064
GaP Gallium monophosphide rPGa 2.250 2.314 0.064
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
AlP Aluminum monophosphide rAlP 2.220 2.280 0.060
AlP Aluminum monophosphide rAlP 2.220 2.280 0.060
AlP Aluminum monophosphide rAlP 2.220 2.280 0.060
GaO Gallium monoxide rOGa 1.743 1.803 0.060
ClS2 Sulfur chloride rSS 1.906 1.966 0.060
SiC silicon monocarbide rCSi 1.722 1.781 0.059
NF2 Difluoroamino radical rNF 1.370 1.311 -0.059
NF2 Difluoroamino radical rNF 1.370 1.311 -0.059
O2- oxygen diatomic anion rOO 1.350 1.291 -0.059
C2 Carbon diatomic rCC 1.243 1.297 0.054
C2 Carbon diatomic rCC 1.243 1.297 0.054
O2 Oxygen diatomic rOO 1.208 1.154 -0.053
O2 Oxygen diatomic rOO 1.208 1.154 -0.053
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.053
SiCl Clorosilylidyne rSiCl 2.061 2.114 0.052
BC boron monocarbide rBC 1.491 1.440 -0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.715 -0.050
CaH Calcium monohydride rHCa 2.003 2.053 0.050
53 molecules.